Information card for entry 7110640

Structure parameters

• Formula: C38 H74 Cl3 Cu Fe3 N2 Se6
• Calculated formula: C38 H74 Cl3 Cu Fe3 N2 Se6
• SMILES: [Se]1([Fe]2([Se]([Fe]3([Se]([Fe]1([Se]([Cu]([Se]2C(C)C)[Se]3C(C)C)C(C)C)Cl)C(C)C)Cl)C(C)C)Cl)C(C)C.[N+](C)(C)(C)Cc1ccccc1.[N+](C)(C)(C)Cc1ccccc1
• Title of publication: [NBnMe3]2[Fe2Cu4(SePri)8Cl2] and [NBnMe3]2[Fe3Cu(SePri)6Cl3], novel heterometallic chalcogenolate complexes with dodecahedral and octahedral selenium cages
• Authors of publication: Lackmann, Jörg; Hauptmann, Ralf; Weißgräber, Stefan; Henkel, Gerald
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 19
• Pages of publication: 1995
• a: 10.89 ± 0.003 Å
• b: 12.191 ± 0.003 Å
• c: 41.782 ± 0.009 Å
• α: 90°
• β: 96.39 ± 0.02°
• γ: 90°
• Cell volume: 5513 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No